ethyl 2-bromo-4-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 124302
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: c1(c(nc(s1)Br)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)Br
• InChI: InChI=1S/C12H10BrNO2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: MYFOYOXMFDOSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-4-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-bromo-4-phenylthiazole-5-carboxylate

Database IDs

• PubChem SID: 162218655
• PubChem CID: 9879771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2219057
• LogD (pH = 7.4): 4.2219057
• Log P: 4.2219057
• Molar Refractivity: 70.2134 cm^3
• Polarizability: 28.217842 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true